N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C22H28IN7OS — CID 109433328

About N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109433328) has the molecular formula C22H28IN7OS and a molecular weight of 565.49 g/mol. Its IUPAC name is N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109433328
• Molecular Formula: C22H28IN7OS
• Molecular Weight: 565.49 g/mol
• Exact Mass: 565.11
• IUPAC Name: N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCc1csc(-c2ccc(C)cc2)n1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H27N7OS.HI/c1-16-4-6-17(7-5-16)21-26-18(15-31-21)8-9-24-22(23-2)28-10-11-29(20(30)14-28)19-12-25-27(3)13-19;/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,24);1H
• InChIKey: WYAARBYKQJFCGS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 78.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109433328) is N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1csc(-c2ccc(C)cc2)n1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is WYAARBYKQJFCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS.HI/c1-16-4-6-17(7-5-16)21-26-18(15-31-21)8-9-24-22(23-2)28-10-11-29(20(30)14-28)19-12-25-27(3)13-19;/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,24);1H.

What are the key properties of N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 565.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109433328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).